[gmx-users] Install Gromacs from Debian/Ubuntu repository vs build from source

Justin Lemkul jalemkul at vt.edu
Thu Dec 20 01:11:28 CET 2018

On Wed, Dec 19, 2018 at 6:58 PM Zhang Shenqiu <Shenqiu.Zhang at outlook.com>

> Dear Everyone,
> I am a beginner to Gromacs, and found Gromacs can be installed with
> apt-get install gromacs on Debian/Ubuntu. But I hesitate to use it because
> this option is not listed or mentioned in the installation guide.
> http://manual.gromacs.org/documentation/2018/install-guide/index.html
> I wonder if I am at a disadvantage of using apt-get install, especially
> regarding the CUDA functions. I have searched "The gromacs.org_gmx-users
> Archives" from December 2018 to September 2016, and couldn't find any
> discussion on it.
Packages in software repositories are compiled generically and therefore
will not be optimized for every system. If you want good performance or to
use GPU, install from source.




Justin A. Lemkul, Ph.D.

Assistant Professor

Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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